Information card for entry 7151101

Structure parameters

• Common name: Dimethyl 2-(N-benzyl-N'-isopropylimidazolin-2-ylidene)-3- thioxobutanedioate
• Formula: C19 H22 N2 O4 S
• Calculated formula: C19 H22 N2 O4 S
• SMILES: S=C(C(=O)OC)C(C(=O)OC)=C1N(C=CN1C(C)C)Cc1ccccc1
• Title of publication: An unprecedented tandem 1,3-dipolar cycloaddition-cheletropic elimination: a facial approach to novel push-pull olefins.
• Authors of publication: Zhu, Qing; Liu, Mei-Fang; Wang, Bo; Cheng, Ying
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 1282 - 1286
• a: 9.416 ± 0.002 Å
• b: 13.56 ± 0.003 Å
• c: 15.727 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2008 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No